2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide

C17H14N4O3 — CID 25206064

IUPAC2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide
SMILESNC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c18-17(24)12(10-4-2-1-3-5-10)21-14-13(15(22)16(14)23)20-11-6-8-19-9-7-11/h1-9,12,21H,(H2,18,24)(H,19,20)
InChIKeySOUYYRXENUITFU-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.06
Rot. Bonds6

About 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide

2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide (PubChem CID 25206064) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide
PubChem CID25206064
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide
SMILESNC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c18-17(24)12(10-4-2-1-3-5-10)21-14-13(15(22)16(14)23)20-11-6-8-19-9-7-11/h1-9,12,21H,(H2,18,24)(H,19,20)
InChIKeySOUYYRXENUITFU-UHFFFAOYSA-N
XLogP1.06
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide?
The IUPAC name of 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide (CID 25206064) is 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide.
What is the SMILES notation for 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide?
The canonical SMILES for 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide is NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide?
The InChIKey is SOUYYRXENUITFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-17(24)12(10-4-2-1-3-5-10)21-14-13(15(22)16(14)23)20-11-6-8-19-9-7-11/h1-9,12,21H,(H2,18,24)(H,19,20).
What are the key properties of 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide?
2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide has a molecular weight of 322.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-phenylacetamide is sourced from PubChem (CID 25206064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).